3-[(2,6-difluorobenzoyl)amino]-5-[4-(4,4,4-trifluorobutoxy)phenyl]thiophene-2-carboxylic acid

C22H16F5NO4S — CID 56643024

IUPAC3-[(2,6-difluorobenzoyl)amino]-5-[4-(4,4,4-trifluorobutoxy)phenyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1sc(-c2ccc(OCCCC(F)(F)F)cc2)cc1NC(=O)c1c(F)cccc1F
InChIInChI=1S/C22H16F5NO4S/c23-14-3-1-4-15(24)18(14)20(29)28-16-11-17(33-19(16)21(30)31)12-5-7-13(8-6-12)32-10-2-9-22(25,26)27/h1,3-8,11H,2,9-10H2,(H,28,29)(H,30,31)
InChIKeyJOXMSQMVPFLMEI-UHFFFAOYSA-N
MW485.43 g/mol
LogP6.37
Rot. Bonds8

About 3-[(2,6-difluorobenzoyl)amino]-5-[4-(4,4,4-trifluorobutoxy)phenyl]thiophene-2-carboxylic acid

3-[(2,6-difluorobenzoyl)amino]-5-[4-(4,4,4-trifluorobutoxy)phenyl]thiophene-2-carboxylic acid (PubChem CID 56643024) has the molecular formula C22H16F5NO4S and a molecular weight of 485.43 g/mol. Its IUPAC name is 3-[(2,6-difluorobenzoyl)amino]-5-[4-(4,4,4-trifluorobutoxy)phenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2,6-difluorobenzoyl)amino]-5-[4-(4,4,4-trifluorobutoxy)phenyl]thiophene-2-carboxylic acid
PubChem CID56643024
Molecular FormulaC22H16F5NO4S
Molecular Weight485.43 g/mol
Exact Mass485.07
IUPAC Name3-[(2,6-difluorobenzoyl)amino]-5-[4-(4,4,4-trifluorobutoxy)phenyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1sc(-c2ccc(OCCCC(F)(F)F)cc2)cc1NC(=O)c1c(F)cccc1F
InChIInChI=1S/C22H16F5NO4S/c23-14-3-1-4-15(24)18(14)20(29)28-16-11-17(33-19(16)21(30)31)12-5-7-13(8-6-12)32-10-2-9-22(25,26)27/h1,3-8,11H,2,9-10H2,(H,28,29)(H,30,31)
InChIKeyJOXMSQMVPFLMEI-UHFFFAOYSA-N
XLogP6.37
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.43
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-difluorobenzoyl)amino]-5-[4-(4,4,4-trifluorobutoxy)phenyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(2,6-difluorobenzoyl)amino]-5-[4-(4,4,4-trifluorobutoxy)phenyl]thiophene-2-carboxylic acid (CID 56643024) is 3-[(2,6-difluorobenzoyl)amino]-5-[4-(4,4,4-trifluorobutoxy)phenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(2,6-difluorobenzoyl)amino]-5-[4-(4,4,4-trifluorobutoxy)phenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(2,6-difluorobenzoyl)amino]-5-[4-(4,4,4-trifluorobutoxy)phenyl]thiophene-2-carboxylic acid is O=C(O)c1sc(-c2ccc(OCCCC(F)(F)F)cc2)cc1NC(=O)c1c(F)cccc1F.
What is the InChIKey of 3-[(2,6-difluorobenzoyl)amino]-5-[4-(4,4,4-trifluorobutoxy)phenyl]thiophene-2-carboxylic acid?
The InChIKey is JOXMSQMVPFLMEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F5NO4S/c23-14-3-1-4-15(24)18(14)20(29)28-16-11-17(33-19(16)21(30)31)12-5-7-13(8-6-12)32-10-2-9-22(25,26)27/h1,3-8,11H,2,9-10H2,(H,28,29)(H,30,31).
What are the key properties of 3-[(2,6-difluorobenzoyl)amino]-5-[4-(4,4,4-trifluorobutoxy)phenyl]thiophene-2-carboxylic acid?
3-[(2,6-difluorobenzoyl)amino]-5-[4-(4,4,4-trifluorobutoxy)phenyl]thiophene-2-carboxylic acid has a molecular weight of 485.43 g/mol, XLogP of 6.37, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-difluorobenzoyl)amino]-5-[4-(4,4,4-trifluorobutoxy)phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 56643024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).